[
  {
    "molid": "mol16947",
    "smiles": "c1cc(NCCCNCc2ccc3c(c2)OCO3)c2ccc(C3CCCCC3)cc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cc(NCCCNCc2ccc3c(c2)OCO3)c2ccc(C3CCCCC3)cc2n1",
        "std_free_energy": -1.4623653888702393,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cc([NH2+]CCCNCc2ccc3c(c2)OCO3)c2ccc(C3CCCCC3)cc2n1",
        "std_free_energy": -7.3633131980896,
        "relative_population": 0.2829393298181224
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cc(NCCCNCc2ccc3c(c2)OCO3)c2ccc(C3CCCCC3)cc2[nH+]1",
        "std_free_energy": -7.369428634643555,
        "relative_population": 0.2846749289022119
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1cc(NCCC[NH2+]Cc2ccc3c(c2)OCO3)c2ccc(C3CCCCC3)cc2n1",
        "std_free_energy": -7.787398815155029,
        "relative_population": 0.43238574127966567
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]